smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(C)Oc2ccc3c(=O)c(-c4ccccc4)c(-c4ccccc4)oc3c2C1C(=O)O | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2C1C(=O)O | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4ccc(F)cc4)oc3c2C1C(=O)O | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4cccs4)oc3c2C1C(=O)O | 0 |
COc1c(-c2ccc(F)cc2)oc2c(CC(=O)O)cccc2c1=O | 0 |
COc1ccc(-c2oc3c(CC(=O)O)cccc3c(=O)c2OC)cc1 | 0 |
COc1c(-c2cccs2)oc2c(CC(=O)O)cccc2c1=O | 0 |
COc1c(-c2ccccc2)oc2c(CP(=O)(OC)OC)cccc2c1=O | 0 |
O=c1c(O)c(-c2ccccc2)oc2c(CP(=O)(O)O)cccc12 | 0 |
CCCc1n[nH]c(=O)n1N1C(=O)C=CC1=O | 0 |
O=C1C=CC(=O)N1n1c(-c2ccccc2)n[nH]c1=O | 1 |
Cc1ccc(-c2n[nH]c(=O)n2N2C(=O)C=CC2=O)cc1 | 1 |
CCc1n[nH]c(=O)n1NC(=O)C=CC(=O)O | 0 |
O=C(O)C=CC(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
Cc1n[nH]c(=O)n1N1C(=O)CCCC1=O | 0 |
O=C1CCCC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | 0 |
O=C(O)CCCC(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
O=C1C2CC=CCC2C(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
CCc1n[nH]c(=O)n1N1C(=O)C2CCCCC2C1=O | 0 |
CC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | 0 |
CC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O | 0 |
CCCC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | 0 |
O=C(c1ccccc1)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | 0 |
CCCCCC(=O)n1[nH]c(=O)n(-c2ccc(OC)cc2)c1=O | 0 |
O=C(n1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O)C(Cl)(Cl)Cl | 0 |
CCCC(=O)n1[nH]c(=O)n(C(C)(C)C)c1=O | 0 |
CCOC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O | 0 |
CCC(=O)n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)CC | 0 |
O=C(n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 0 |
COc1ccccc1C(=O)NO | 0 |
CCC(=O)N1NC(=O)C(CC)(CC)C1=O | 0 |
CCC1(CC)C(=O)NN(C(=O)c2ccccc2)C1=O | 0 |
CCC1(CC)C(=O)NN(C(=O)c2ccc(Cl)cc2)C1=O | 0 |
CCC(=O)N1C(=O)C(CC)(CC)C(=O)N1C(=O)CC | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1=O | 0 |
CCC1(CC)C(=O)N(C(=O)c2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1=O | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccccc2)N(C(=O)c2ccc(Cl)cc2)C1=O | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccc(Cl)cc2)N(C(=O)c2ccccc2Cl)C1=O | 0 |
COc1ccc(C(=O)NO)cc1 | 0 |
O=C(NO)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C1CC2(CCC(O)(c3ccccc3)C(C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 | 0 |
O=C1CC2(CCC(O)(c3ccc(Cl)cc3)C(C(=O)c3ccc(Cl)cc3)C2)C(=O)c2ccccc2N1 | 0 |
O=C1CC2(CCC(O)(c3cccs3)C(C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 | 0 |
COc1ccc(C(=O)C2CC3(CCC2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 | 0 |
O=C1CC2(CCC(O)(c3ccco3)C(C(=O)c3ccco3)C2)C(=O)c2ccccc2N1 | 0 |
COc1cc(C(=O)C2CC3(CCC2(O)c2cc(OC)c(OC)c(OC)c2)CC(=O)Nc2ccccc2C3=O)cc(OC)c1OC | 0 |
Cc1ccc(C(=O)C2CC3(CCC2(O)c2ccc(C)cc2)CC(=O)Nc2ccccc2C3=O)cc1 | 0 |
O=C1CC2(CCC(O)(c3ccc4ccccc4c3)C(C(=O)c3ccc4ccccc4c3)C2)C(=O)c2ccccc2N1 | 0 |
O=C1CC2(CCC(O)(c3cccc4ccccc34)C(C(=O)c3cccc4ccccc34)C2)C(=O)c2ccccc2N1 | 0 |
O=C1Cc2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2-c2ccccc2N1 | 0 |
O=C1Cc2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)nc2-c2ccccc2N1 | 0 |
COc1ccc(-c2cc(-c3ccccc3)c3c(n2)-c2ccccc2NC(=O)C3)cc1 | 0 |
O=C1Cc2c(-c3cccs3)cc(-c3ccccc3)nc2-c2ccccc2N1 | 0 |
O=C1Cc2c(-c3ccccc3)cc(-c3ccc4ccccc4c3)nc2-c2ccccc2N1 | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)cc1OC | 0 |
S=C1Cc2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2-c2ccccc2N1 | 0 |
S=C1Cc2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)nc2-c2ccccc2N1 | 0 |
COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(C(O)(c2cc(C(OC)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c(C)cc2C)c2cc(C(OC)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c(C)cc2C)c(C)cc1C | 0 |
COC(Cc1cc(C(O)(c2ccc(C(C)(C)C)cc2)c2cc(CC(OC)(c3cc(C(OC)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c(C)cc3C)c3cc(C(OC)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c(C)cc3C)c(C)cc2C)c(C)cc1C)(c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C)cc1C)c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C)cc1C | 0 |
Cc1ccc(C2=NOC(=O)C3CCCCC23)cc1 | 0 |
CC1=C2C3=C(C)C(=O)C(C)(C)CCC3(C)C2(C)CCC(C)(C)C1=O | 0 |
C1COCCOP2(N3CC3)=NP(N3CC3)(=NP(N3CC3)(N3CC3)=N2)OCCOCCO1 | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCCOCn1cc(F)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 1 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CN(C)CC1CN=C(NC(=O)Nc2ccccc2)O1 | 0 |
CN(C)CC1CN(C(=O)Nc2ccccc2)C(=N)O1 | 0 |
O=C1C2=C(CC3=C(C2)CS(=O)(=O)C3)C(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1 | 0 |
Cc1ccc(S(=O)(=O)n2ccc(-c3ccc4ccn(S(=O)(=O)c5ccc(C)cc5)c4c3)c2)cc1 | 0 |
O=C(NO)NCCCl | 0 |
O=C(NCCCl)N(O)C(=O)Nc1ccccc1 | 0 |
CN(N)C(=O)NCCCl | 0 |
Br.Cc1cn2cc(-c3cccs3)nc2s1 | 0 |
C1=NCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | 0 |
C1=Nc2ccc(cc2)N=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | 0 |
C1=Nc2ccc(cc2)-c2ccc(cc2)N=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCNCCN=C2 | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=Nc1ccc(cc1)N=C2 | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=Nc1ccc(cc1)-c1ccc(cc1)N=C2 | 0 |
Cc1cccc(NC(=O)ON=C(Cl)C(C)C)c1 | 0 |
Cc1ccccc1NC(=O)ON=C(Cl)C(C)C | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)c(Cl)c1 | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(Br)cc1 | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(OC)c(C)c1 | 0 |
CC(C)C(Cl)=NOC(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(F)cc1 | 0 |
COC(=O)c1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 | 0 |
CC(Cl)=NOC(=O)Nc1ccc(S(N)(=O)=O)c(C)c1 | 0 |
CCCC(Cl)=NOC(=O)Nc1cccc(F)c1 | 0 |
CCCC(Cl)=NOC(=O)Nc1ccccc1C(F)(F)F | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(OC)cc1 | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(F)cc1F | 0 |
Cc1ccc(F)cc1NC(=O)ON=C(Cl)C(C)C | 0 |
CCC(Cl)=NOC(=O)Nc1ccccc1OC(F)(F)F | 0 |
CCC(Cl)=NOC(=O)NCc1ccc(F)cc1 | 0 |
COc1ccc(Cl)cc1NC(=O)ON=C(Cl)C(C)C | 0 |
COc1ccc(C(F)(F)F)cc1NC(=O)ON=C(Cl)C(C)C | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(OC(F)(F)F)cc1 | 0 |
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